USER MOD reduce.3.24.130724 H: found=0, std=0, add=551, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 548 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 56 HIS : no HD1:sc= 0.47 K(o=0.46,f=-5.3!) USER MOD Set 1.2: A 57 HIS :FLIP no HD1:sc= -0.0029 F(o=-0.043,f=0.46) USER MOD Set 1.3: A 66 ASN :FLIP amide:sc=-0.00381 F(o=-0.16,f=0.46) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0.564 K(o=0.56,f=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.142 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN :FLIP amide:sc= 0 F(o=-0.65,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 153:sc= -1.72 (180deg=-2.21!) USER MOD Single : A 31 CYS SG : rot 37:sc= -3.33 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.0276 X(o=-0.028,f=-0.35) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HE2:sc= -7.19! C(o=-7.2!,f=-9.8!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc= 0.378 X(o=0.38,f=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 HIS :FLIP no HD1:sc= -1.7 F(o=-2.9!,f=-1.7) USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N VAL A 2 -1.776 17.204 2.363 1.00 0.00 N ATOM 84 CA VAL A 2 -2.625 16.337 3.170 1.00 0.00 C ATOM 85 C VAL A 2 -2.040 14.932 3.269 1.00 0.00 C ATOM 86 O VAL A 2 -1.977 14.203 2.280 1.00 0.00 O ATOM 87 CB VAL A 2 -4.049 16.248 2.591 1.00 0.00 C ATOM 88 CG1 VAL A 2 -4.846 15.161 3.296 1.00 0.00 C ATOM 89 CG2 VAL A 2 -4.753 17.592 2.700 1.00 0.00 C ATOM 0 HA VAL A 2 -2.673 16.779 4.165 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.977 15.985 1.536 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.849 15.113 2.873 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.349 14.200 3.161 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.911 15.390 4.360 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.758 17.511 2.286 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.815 17.887 3.748 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.191 18.343 2.144 1.00 0.00 H new ATOM 99 N LYS A 3 -1.613 14.559 4.471 1.00 0.00 N ATOM 100 CA LYS A 3 -1.034 13.241 4.702 1.00 0.00 C ATOM 101 C LYS A 3 -2.125 12.196 4.909 1.00 0.00 C ATOM 102 O LYS A 3 -3.135 12.459 5.563 1.00 0.00 O ATOM 103 CB LYS A 3 -0.107 13.274 5.919 1.00 0.00 C ATOM 104 CG LYS A 3 0.559 11.941 6.213 1.00 0.00 C ATOM 105 CD LYS A 3 1.228 11.941 7.578 1.00 0.00 C ATOM 106 CE LYS A 3 2.650 12.477 7.501 1.00 0.00 C ATOM 107 NZ LYS A 3 3.260 12.624 8.851 1.00 0.00 N ATOM 0 H LYS A 3 -1.657 15.151 5.300 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.455 12.967 3.820 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.664 14.028 5.758 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.679 13.585 6.793 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.184 11.145 6.171 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.300 11.726 5.443 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.646 12.549 8.270 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.241 10.927 7.978 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.260 11.804 6.898 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.647 13.443 6.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.228 12.992 8.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.692 13.286 9.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.286 11.698 9.323 1.00 0.00 H new ATOM 121 N LEU A 4 -1.916 11.009 4.349 1.00 0.00 N ATOM 122 CA LEU A 4 -2.882 9.923 4.474 1.00 0.00 C ATOM 123 C LEU A 4 -2.247 8.703 5.134 1.00 0.00 C ATOM 124 O LEU A 4 -1.165 8.264 4.741 1.00 0.00 O ATOM 125 CB LEU A 4 -3.434 9.544 3.099 1.00 0.00 C ATOM 126 CG LEU A 4 -4.222 10.632 2.369 1.00 0.00 C ATOM 127 CD1 LEU A 4 -4.362 10.292 0.894 1.00 0.00 C ATOM 128 CD2 LEU A 4 -5.591 10.818 3.008 1.00 0.00 C ATOM 0 H LEU A 4 -1.086 10.774 3.804 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.701 10.269 5.104 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.600 9.241 2.466 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.079 8.673 3.216 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.673 11.570 2.453 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.926 11.078 0.391 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.373 10.210 0.444 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.888 9.343 0.788 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.138 11.596 2.476 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.147 9.882 2.955 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.469 11.109 4.051 1.00 0.00 H new ATOM 140 N PHE A 5 -2.927 8.158 6.136 1.00 0.00 N ATOM 141 CA PHE A 5 -2.430 6.987 6.850 1.00 0.00 C ATOM 142 C PHE A 5 -2.960 5.701 6.220 1.00 0.00 C ATOM 143 O PHE A 5 -4.158 5.569 5.969 1.00 0.00 O ATOM 144 CB PHE A 5 -2.836 7.051 8.324 1.00 0.00 C ATOM 145 CG PHE A 5 -2.863 5.709 8.997 1.00 0.00 C ATOM 146 CD1 PHE A 5 -1.703 4.963 9.131 1.00 0.00 C ATOM 147 CD2 PHE A 5 -4.048 5.193 9.496 1.00 0.00 C ATOM 148 CE1 PHE A 5 -1.723 3.728 9.751 1.00 0.00 C ATOM 149 CE2 PHE A 5 -4.075 3.958 10.117 1.00 0.00 C ATOM 150 CZ PHE A 5 -2.911 3.224 10.243 1.00 0.00 C ATOM 0 H PHE A 5 -3.824 8.508 6.473 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.342 6.984 6.780 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.142 7.701 8.856 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.823 7.507 8.401 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.772 5.351 8.746 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -4.961 5.762 9.399 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.811 3.158 9.851 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.005 3.567 10.503 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.930 2.258 10.725 1.00 0.00 H new ATOM 160 N ILE A 6 -2.059 4.758 5.968 1.00 0.00 N ATOM 161 CA ILE A 6 -2.434 3.484 5.369 1.00 0.00 C ATOM 162 C ILE A 6 -1.930 2.313 6.206 1.00 0.00 C ATOM 163 O ILE A 6 -0.741 2.216 6.505 1.00 0.00 O ATOM 164 CB ILE A 6 -1.884 3.351 3.937 1.00 0.00 C ATOM 165 CG1 ILE A 6 -2.235 4.593 3.115 1.00 0.00 C ATOM 166 CG2 ILE A 6 -2.432 2.097 3.273 1.00 0.00 C ATOM 167 CD1 ILE A 6 -1.665 4.571 1.714 1.00 0.00 C ATOM 0 H ILE A 6 -1.064 4.853 6.170 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.523 3.461 5.334 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.798 3.267 3.987 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.319 4.685 3.056 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.868 5.478 3.634 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.034 2.017 2.261 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.136 1.221 3.850 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.520 2.153 3.231 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.954 5.482 1.189 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.578 4.510 1.764 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.052 3.705 1.177 1.00 0.00 H new ATOM 179 N GLY A 7 -2.845 1.423 6.581 1.00 0.00 N ATOM 180 CA GLY A 7 -2.474 0.269 7.379 1.00 0.00 C ATOM 181 C GLY A 7 -2.893 -1.038 6.737 1.00 0.00 C ATOM 182 O GLY A 7 -3.670 -1.048 5.783 1.00 0.00 O ATOM 0 H GLY A 7 -3.836 1.481 6.346 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.394 0.267 7.529 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.933 0.350 8.364 1.00 0.00 H new ATOM 186 N ASN A 8 -2.376 -2.145 7.260 1.00 0.00 N ATOM 187 CA ASN A 8 -2.701 -3.465 6.730 1.00 0.00 C ATOM 188 C ASN A 8 -2.164 -3.628 5.312 1.00 0.00 C ATOM 189 O ASN A 8 -2.904 -3.982 4.393 1.00 0.00 O ATOM 190 CB ASN A 8 -4.215 -3.685 6.743 1.00 0.00 C ATOM 191 CG ASN A 8 -4.585 -5.148 6.893 1.00 0.00 C ATOM 192 OD1 ASN A 8 -5.188 -5.548 7.889 1.00 0.00 O ATOM 193 ND2 ASN A 8 -4.226 -5.954 5.901 1.00 0.00 N ATOM 0 H ASN A 8 -1.731 -2.155 8.050 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.227 -4.212 7.367 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.655 -3.116 7.562 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.644 -3.297 5.819 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.449 -6.948 5.946 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -3.727 -5.579 5.094 1.00 0.00 H new ATOM 200 N LEU A 9 -0.872 -3.370 5.141 1.00 0.00 N ATOM 201 CA LEU A 9 -0.234 -3.489 3.834 1.00 0.00 C ATOM 202 C LEU A 9 0.368 -4.877 3.647 1.00 0.00 C ATOM 203 O LEU A 9 0.900 -5.481 4.578 1.00 0.00 O ATOM 204 CB LEU A 9 0.852 -2.423 3.676 1.00 0.00 C ATOM 205 CG LEU A 9 0.362 -0.985 3.502 1.00 0.00 C ATOM 206 CD1 LEU A 9 1.533 -0.050 3.241 1.00 0.00 C ATOM 207 CD2 LEU A 9 -0.653 -0.901 2.371 1.00 0.00 C ATOM 0 H LEU A 9 -0.246 -3.077 5.891 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.996 -3.338 3.069 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.500 -2.461 4.551 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.466 -2.683 2.813 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.126 -0.673 4.425 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.165 0.969 3.120 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.224 -0.088 4.083 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.050 -0.359 2.333 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.991 0.129 2.261 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.190 -1.232 1.441 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.506 -1.540 2.599 1.00 0.00 H new ATOM 219 N PRO A 10 0.287 -5.396 2.412 1.00 0.00 N ATOM 220 CA PRO A 10 0.821 -6.718 2.073 1.00 0.00 C ATOM 221 C PRO A 10 2.334 -6.701 1.883 1.00 0.00 C ATOM 222 O PRO A 10 3.000 -5.722 2.221 1.00 0.00 O ATOM 223 CB PRO A 10 0.121 -7.056 0.754 1.00 0.00 C ATOM 224 CG PRO A 10 -0.172 -5.734 0.132 1.00 0.00 C ATOM 225 CD PRO A 10 -0.333 -4.732 1.253 1.00 0.00 C ATOM 0 HA PRO A 10 0.642 -7.445 2.865 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.759 -7.663 0.112 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.793 -7.625 0.925 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.637 -5.436 -0.536 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.079 -5.786 -0.470 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.162 -3.789 1.020 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.383 -4.504 1.437 1.00 0.00 H new ATOM 233 N ARG A 11 2.870 -7.789 1.340 1.00 0.00 N ATOM 234 CA ARG A 11 4.305 -7.899 1.107 1.00 0.00 C ATOM 235 C ARG A 11 4.655 -7.498 -0.323 1.00 0.00 C ATOM 236 O ARG A 11 5.740 -6.980 -0.585 1.00 0.00 O ATOM 237 CB ARG A 11 4.780 -9.327 1.378 1.00 0.00 C ATOM 238 CG ARG A 11 6.198 -9.599 0.901 1.00 0.00 C ATOM 239 CD ARG A 11 7.227 -9.124 1.916 1.00 0.00 C ATOM 240 NE ARG A 11 8.561 -9.640 1.624 1.00 0.00 N ATOM 241 CZ ARG A 11 9.600 -9.493 2.438 1.00 0.00 C ATOM 242 NH1 ARG A 11 9.459 -8.849 3.588 1.00 0.00 N ATOM 243 NH2 ARG A 11 10.783 -9.991 2.103 1.00 0.00 N ATOM 0 H ARG A 11 2.332 -8.607 1.053 1.00 0.00 H new ATOM 0 HA ARG A 11 4.812 -7.219 1.792 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.722 -9.523 2.449 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.101 -10.026 0.889 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.325 -10.667 0.724 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.366 -9.096 -0.052 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.253 -8.034 1.923 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.926 -9.442 2.914 1.00 0.00 H new ATOM 0 HE ARG A 11 8.703 -10.141 0.747 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.551 -8.465 3.849 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.259 -8.737 4.211 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.896 -10.488 1.219 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.580 -9.877 2.729 1.00 0.00 H new ATOM 257 N GLU A 12 3.728 -7.741 -1.245 1.00 0.00 N ATOM 258 CA GLU A 12 3.940 -7.406 -2.648 1.00 0.00 C ATOM 259 C GLU A 12 3.775 -5.907 -2.881 1.00 0.00 C ATOM 260 O GLU A 12 4.278 -5.361 -3.862 1.00 0.00 O ATOM 261 CB GLU A 12 2.963 -8.182 -3.534 1.00 0.00 C ATOM 262 CG GLU A 12 3.291 -9.661 -3.651 1.00 0.00 C ATOM 263 CD GLU A 12 2.301 -10.410 -4.523 1.00 0.00 C ATOM 264 OE1 GLU A 12 2.055 -9.961 -5.662 1.00 0.00 O ATOM 265 OE2 GLU A 12 1.774 -11.445 -4.066 1.00 0.00 O ATOM 0 H GLU A 12 2.824 -8.168 -1.045 1.00 0.00 H new ATOM 0 HA GLU A 12 4.960 -7.687 -2.912 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.956 -8.072 -3.132 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.959 -7.739 -4.530 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.293 -9.776 -4.064 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.303 -10.107 -2.656 1.00 0.00 H new ATOM 272 N ALA A 13 3.064 -5.248 -1.971 1.00 0.00 N ATOM 273 CA ALA A 13 2.833 -3.813 -2.076 1.00 0.00 C ATOM 274 C ALA A 13 4.150 -3.044 -2.090 1.00 0.00 C ATOM 275 O ALA A 13 5.023 -3.270 -1.251 1.00 0.00 O ATOM 276 CB ALA A 13 1.954 -3.335 -0.930 1.00 0.00 C ATOM 0 H ALA A 13 2.639 -5.685 -1.154 1.00 0.00 H new ATOM 0 HA ALA A 13 2.320 -3.621 -3.018 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.790 -2.261 -1.021 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.996 -3.853 -0.966 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.446 -3.548 0.019 1.00 0.00 H new ATOM 282 N THR A 14 4.289 -2.135 -3.050 1.00 0.00 N ATOM 283 CA THR A 14 5.500 -1.334 -3.176 1.00 0.00 C ATOM 284 C THR A 14 5.173 0.154 -3.228 1.00 0.00 C ATOM 285 O THR A 14 4.138 0.552 -3.762 1.00 0.00 O ATOM 286 CB THR A 14 6.299 -1.717 -4.436 1.00 0.00 C ATOM 287 OG1 THR A 14 5.520 -1.453 -5.608 1.00 0.00 O ATOM 288 CG2 THR A 14 6.692 -3.186 -4.401 1.00 0.00 C ATOM 0 H THR A 14 3.577 -1.935 -3.752 1.00 0.00 H new ATOM 0 HA THR A 14 6.107 -1.539 -2.294 1.00 0.00 H new ATOM 0 HB THR A 14 7.208 -1.115 -4.461 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.035 -1.697 -6.405 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.255 -3.433 -5.301 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.309 -3.377 -3.523 1.00 0.00 H new ATOM 0 HG23 THR A 14 5.794 -3.802 -4.354 1.00 0.00 H new ATOM 296 N GLU A 15 6.061 0.971 -2.670 1.00 0.00 N ATOM 297 CA GLU A 15 5.865 2.416 -2.654 1.00 0.00 C ATOM 298 C GLU A 15 5.249 2.895 -3.965 1.00 0.00 C ATOM 299 O GLU A 15 4.307 3.687 -3.966 1.00 0.00 O ATOM 300 CB GLU A 15 7.195 3.131 -2.411 1.00 0.00 C ATOM 301 CG GLU A 15 7.049 4.460 -1.691 1.00 0.00 C ATOM 302 CD GLU A 15 8.347 5.244 -1.642 1.00 0.00 C ATOM 303 OE1 GLU A 15 8.644 5.961 -2.620 1.00 0.00 O ATOM 304 OE2 GLU A 15 9.065 5.138 -0.626 1.00 0.00 O ATOM 0 H GLU A 15 6.923 0.657 -2.223 1.00 0.00 H new ATOM 0 HA GLU A 15 5.179 2.655 -1.841 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.846 2.481 -1.827 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.688 3.298 -3.369 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.287 5.058 -2.191 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.698 4.281 -0.675 1.00 0.00 H new ATOM 311 N GLN A 16 5.789 2.410 -5.078 1.00 0.00 N ATOM 312 CA GLN A 16 5.293 2.790 -6.396 1.00 0.00 C ATOM 313 C GLN A 16 3.818 2.433 -6.547 1.00 0.00 C ATOM 314 O GLN A 16 2.975 3.309 -6.736 1.00 0.00 O ATOM 315 CB GLN A 16 6.112 2.102 -7.490 1.00 0.00 C ATOM 316 CG GLN A 16 5.610 2.390 -8.896 1.00 0.00 C ATOM 317 CD GLN A 16 6.047 1.338 -9.897 1.00 0.00 C ATOM 318 OE1 GLN A 16 5.252 0.497 -10.317 1.00 0.00 O ATOM 319 NE2 GLN A 16 7.316 1.382 -10.286 1.00 0.00 N ATOM 0 H GLN A 16 6.570 1.754 -5.094 1.00 0.00 H new ATOM 0 HA GLN A 16 5.398 3.870 -6.498 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.151 2.423 -7.411 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.097 1.025 -7.321 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.521 2.446 -8.885 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.976 3.365 -9.216 1.00 0.00 H new ATOM 0 HE21 GLN A 16 7.940 2.097 -9.912 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.667 0.701 -10.959 1.00 0.00 H new ATOM 328 N GLU A 17 3.516 1.141 -6.462 1.00 0.00 N ATOM 329 CA GLU A 17 2.142 0.669 -6.591 1.00 0.00 C ATOM 330 C GLU A 17 1.187 1.551 -5.793 1.00 0.00 C ATOM 331 O GLU A 17 0.222 2.091 -6.337 1.00 0.00 O ATOM 332 CB GLU A 17 2.031 -0.781 -6.116 1.00 0.00 C ATOM 333 CG GLU A 17 2.533 -1.794 -7.132 1.00 0.00 C ATOM 334 CD GLU A 17 1.997 -3.190 -6.878 1.00 0.00 C ATOM 335 OE1 GLU A 17 2.644 -3.947 -6.125 1.00 0.00 O ATOM 336 OE2 GLU A 17 0.929 -3.524 -7.433 1.00 0.00 O ATOM 0 H GLU A 17 4.203 0.404 -6.305 1.00 0.00 H new ATOM 0 HA GLU A 17 1.864 0.721 -7.644 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.596 -0.896 -5.191 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.989 -0.999 -5.882 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.243 -1.474 -8.133 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.622 -1.817 -7.108 1.00 0.00 H new ATOM 343 N ILE A 18 1.461 1.693 -4.501 1.00 0.00 N ATOM 344 CA ILE A 18 0.627 2.510 -3.628 1.00 0.00 C ATOM 345 C ILE A 18 0.575 3.955 -4.112 1.00 0.00 C ATOM 346 O ILE A 18 -0.490 4.465 -4.460 1.00 0.00 O ATOM 347 CB ILE A 18 1.138 2.485 -2.176 1.00 0.00 C ATOM 348 CG1 ILE A 18 1.121 1.055 -1.630 1.00 0.00 C ATOM 349 CG2 ILE A 18 0.295 3.401 -1.301 1.00 0.00 C ATOM 350 CD1 ILE A 18 -0.108 0.270 -2.032 1.00 0.00 C ATOM 0 H ILE A 18 2.254 1.253 -4.035 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.375 2.083 -3.659 1.00 0.00 H new ATOM 0 HB ILE A 18 2.166 2.847 -2.163 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.009 0.530 -1.982 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.181 1.089 -0.542 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.669 3.372 -0.278 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.353 4.421 -1.680 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.742 3.067 -1.318 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -0.053 -0.734 -1.610 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.000 0.773 -1.657 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.158 0.204 -3.119 1.00 0.00 H new ATOM 362 N ARG A 19 1.732 4.608 -4.133 1.00 0.00 N ATOM 363 CA ARG A 19 1.818 5.995 -4.575 1.00 0.00 C ATOM 364 C ARG A 19 0.961 6.224 -5.817 1.00 0.00 C ATOM 365 O ARG A 19 0.219 7.202 -5.900 1.00 0.00 O ATOM 366 CB ARG A 19 3.272 6.369 -4.870 1.00 0.00 C ATOM 367 CG ARG A 19 3.420 7.644 -5.683 1.00 0.00 C ATOM 368 CD ARG A 19 3.437 7.354 -7.176 1.00 0.00 C ATOM 369 NE ARG A 19 4.496 6.417 -7.539 1.00 0.00 N ATOM 370 CZ ARG A 19 5.788 6.724 -7.519 1.00 0.00 C ATOM 371 NH1 ARG A 19 6.179 7.937 -7.153 1.00 0.00 N ATOM 372 NH2 ARG A 19 6.692 5.816 -7.864 1.00 0.00 N ATOM 0 H ARG A 19 2.623 4.199 -3.849 1.00 0.00 H new ATOM 0 HA ARG A 19 1.442 6.630 -3.773 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.807 6.485 -3.927 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.748 5.548 -5.407 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.598 8.321 -5.452 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.341 8.153 -5.400 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.472 6.945 -7.477 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.574 8.286 -7.725 1.00 0.00 H new ATOM 0 HE ARG A 19 4.229 5.475 -7.824 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.487 8.637 -6.886 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.172 8.170 -7.139 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.395 4.882 -8.145 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.684 6.053 -7.848 1.00 0.00 H new ATOM 386 N SER A 20 1.070 5.314 -6.781 1.00 0.00 N ATOM 387 CA SER A 20 0.309 5.420 -8.020 1.00 0.00 C ATOM 388 C SER A 20 -1.191 5.413 -7.739 1.00 0.00 C ATOM 389 O SER A 20 -1.924 6.292 -8.196 1.00 0.00 O ATOM 390 CB SER A 20 0.667 4.269 -8.962 1.00 0.00 C ATOM 391 OG SER A 20 -0.047 4.367 -10.182 1.00 0.00 O ATOM 0 H SER A 20 1.677 4.496 -6.727 1.00 0.00 H new ATOM 0 HA SER A 20 0.568 6.366 -8.497 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.738 4.279 -9.162 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.441 3.317 -8.481 1.00 0.00 H new ATOM 0 HG SER A 20 0.201 3.621 -10.767 1.00 0.00 H new ATOM 397 N LEU A 21 -1.640 4.417 -6.984 1.00 0.00 N ATOM 398 CA LEU A 21 -3.053 4.294 -6.641 1.00 0.00 C ATOM 399 C LEU A 21 -3.645 5.653 -6.280 1.00 0.00 C ATOM 400 O LEU A 21 -4.831 5.903 -6.499 1.00 0.00 O ATOM 401 CB LEU A 21 -3.232 3.321 -5.474 1.00 0.00 C ATOM 402 CG LEU A 21 -3.155 1.834 -5.823 1.00 0.00 C ATOM 403 CD1 LEU A 21 -3.159 0.989 -4.559 1.00 0.00 C ATOM 404 CD2 LEU A 21 -4.307 1.440 -6.735 1.00 0.00 C ATOM 0 H LEU A 21 -1.047 3.683 -6.597 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.581 3.907 -7.513 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.470 3.538 -4.726 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.199 3.515 -5.010 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.220 1.652 -6.354 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.104 -0.066 -4.827 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.300 1.253 -3.942 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.077 1.174 -4.001 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.236 0.379 -6.973 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.253 1.636 -6.231 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.258 2.022 -7.655 1.00 0.00 H new ATOM 416 N PHE A 22 -2.812 6.528 -5.727 1.00 0.00 N ATOM 417 CA PHE A 22 -3.252 7.862 -5.337 1.00 0.00 C ATOM 418 C PHE A 22 -3.123 8.840 -6.502 1.00 0.00 C ATOM 419 O PHE A 22 -3.924 9.764 -6.640 1.00 0.00 O ATOM 420 CB PHE A 22 -2.437 8.363 -4.144 1.00 0.00 C ATOM 421 CG PHE A 22 -2.789 7.686 -2.850 1.00 0.00 C ATOM 422 CD1 PHE A 22 -3.915 8.066 -2.138 1.00 0.00 C ATOM 423 CD2 PHE A 22 -1.995 6.668 -2.347 1.00 0.00 C ATOM 424 CE1 PHE A 22 -4.241 7.445 -0.947 1.00 0.00 C ATOM 425 CE2 PHE A 22 -2.316 6.043 -1.157 1.00 0.00 C ATOM 426 CZ PHE A 22 -3.441 6.431 -0.457 1.00 0.00 C ATOM 0 H PHE A 22 -1.828 6.337 -5.539 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.302 7.801 -5.051 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.377 8.210 -4.348 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.589 9.437 -4.036 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.545 8.856 -2.518 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.115 6.359 -2.891 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.120 7.752 -0.400 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.688 5.252 -0.775 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.695 5.943 0.472 1.00 0.00 H new ATOM 436 N GLU A 23 -2.110 8.628 -7.335 1.00 0.00 N ATOM 437 CA GLU A 23 -1.876 9.491 -8.487 1.00 0.00 C ATOM 438 C GLU A 23 -3.081 9.489 -9.422 1.00 0.00 C ATOM 439 O GLU A 23 -3.181 10.322 -10.323 1.00 0.00 O ATOM 440 CB GLU A 23 -0.627 9.038 -9.246 1.00 0.00 C ATOM 441 CG GLU A 23 0.674 9.399 -8.549 1.00 0.00 C ATOM 442 CD GLU A 23 1.866 9.370 -9.486 1.00 0.00 C ATOM 443 OE1 GLU A 23 2.160 8.290 -10.040 1.00 0.00 O ATOM 444 OE2 GLU A 23 2.505 10.428 -9.665 1.00 0.00 O ATOM 0 H GLU A 23 -1.438 7.867 -7.234 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.723 10.507 -8.122 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.668 7.957 -9.384 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.633 9.486 -10.240 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.584 10.394 -8.113 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.846 8.704 -7.727 1.00 0.00 H new ATOM 451 N GLN A 24 -3.993 8.548 -9.202 1.00 0.00 N ATOM 452 CA GLN A 24 -5.191 8.438 -10.025 1.00 0.00 C ATOM 453 C GLN A 24 -6.250 9.442 -9.584 1.00 0.00 C ATOM 454 O GLN A 24 -7.065 9.895 -10.388 1.00 0.00 O ATOM 455 CB GLN A 24 -5.756 7.018 -9.953 1.00 0.00 C ATOM 456 CG GLN A 24 -4.789 5.952 -10.442 1.00 0.00 C ATOM 457 CD GLN A 24 -5.471 4.626 -10.715 1.00 0.00 C ATOM 458 OE1 GLN A 24 -5.167 3.625 -9.898 1.00 0.00 O flip ATOM 459 NE2 GLN A 24 -6.262 4.503 -11.650 1.00 0.00 N flip ATOM 0 H GLN A 24 -3.925 7.851 -8.461 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.914 8.660 -11.056 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.034 6.799 -8.922 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.669 6.969 -10.547 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.301 6.300 -11.353 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.007 5.807 -9.697 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.466 5.300 -12.253 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.713 3.604 -11.822 1.00 0.00 H new ATOM 468 N TYR A 25 -6.233 9.786 -8.301 1.00 0.00 N ATOM 469 CA TYR A 25 -7.194 10.736 -7.751 1.00 0.00 C ATOM 470 C TYR A 25 -6.497 12.013 -7.293 1.00 0.00 C ATOM 471 O TYR A 25 -7.109 12.879 -6.670 1.00 0.00 O ATOM 472 CB TYR A 25 -7.951 10.107 -6.580 1.00 0.00 C ATOM 473 CG TYR A 25 -8.395 8.685 -6.840 1.00 0.00 C ATOM 474 CD1 TYR A 25 -7.547 7.614 -6.582 1.00 0.00 C ATOM 475 CD2 TYR A 25 -9.661 8.412 -7.341 1.00 0.00 C ATOM 476 CE1 TYR A 25 -7.948 6.313 -6.819 1.00 0.00 C ATOM 477 CE2 TYR A 25 -10.071 7.114 -7.579 1.00 0.00 C ATOM 478 CZ TYR A 25 -9.211 6.069 -7.317 1.00 0.00 C ATOM 479 OH TYR A 25 -9.615 4.774 -7.552 1.00 0.00 O ATOM 0 H TYR A 25 -5.565 9.421 -7.622 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.903 10.993 -8.538 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.314 10.124 -5.696 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.826 10.717 -6.355 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -6.558 7.802 -6.190 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.337 9.228 -7.548 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.276 5.492 -6.616 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.060 6.919 -7.968 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.531 4.775 -7.901 1.00 0.00 H new ATOM 489 N GLY A 26 -5.210 12.123 -7.609 1.00 0.00 N ATOM 490 CA GLY A 26 -4.449 13.297 -7.224 1.00 0.00 C ATOM 491 C GLY A 26 -2.959 13.028 -7.163 1.00 0.00 C ATOM 492 O GLY A 26 -2.529 11.969 -6.705 1.00 0.00 O ATOM 0 H GLY A 26 -4.681 11.420 -8.125 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.641 14.100 -7.936 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.792 13.645 -6.250 1.00 0.00 H new ATOM 496 N LYS A 27 -2.166 13.989 -7.627 1.00 0.00 N ATOM 497 CA LYS A 27 -0.715 13.851 -7.625 1.00 0.00 C ATOM 498 C LYS A 27 -0.193 13.614 -6.211 1.00 0.00 C ATOM 499 O LYS A 27 -0.623 14.269 -5.262 1.00 0.00 O ATOM 500 CB LYS A 27 -0.063 15.103 -8.216 1.00 0.00 C ATOM 501 CG LYS A 27 1.407 14.921 -8.556 1.00 0.00 C ATOM 502 CD LYS A 27 2.148 16.247 -8.556 1.00 0.00 C ATOM 503 CE LYS A 27 3.645 16.050 -8.371 1.00 0.00 C ATOM 504 NZ LYS A 27 3.986 15.675 -6.971 1.00 0.00 N ATOM 0 H LYS A 27 -2.505 14.872 -8.009 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.456 12.988 -8.239 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.603 15.392 -9.118 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.164 15.924 -7.507 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.867 14.246 -7.834 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.499 14.452 -9.535 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.962 16.769 -9.495 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.762 16.881 -7.757 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.996 15.273 -9.051 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.168 16.968 -8.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.868 15.124 -6.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.112 16.536 -6.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.217 15.103 -6.568 1.00 0.00 H new ATOM 518 N VAL A 28 0.736 12.672 -6.078 1.00 0.00 N ATOM 519 CA VAL A 28 1.318 12.350 -4.781 1.00 0.00 C ATOM 520 C VAL A 28 2.650 13.065 -4.584 1.00 0.00 C ATOM 521 O VAL A 28 3.390 13.297 -5.540 1.00 0.00 O ATOM 522 CB VAL A 28 1.533 10.833 -4.624 1.00 0.00 C ATOM 523 CG1 VAL A 28 2.249 10.528 -3.317 1.00 0.00 C ATOM 524 CG2 VAL A 28 0.204 10.097 -4.698 1.00 0.00 C ATOM 0 H VAL A 28 1.101 12.119 -6.853 1.00 0.00 H new ATOM 0 HA VAL A 28 0.612 12.689 -4.023 1.00 0.00 H new ATOM 0 HB VAL A 28 2.161 10.485 -5.444 1.00 0.00 H new ATOM 0 HG11 VAL A 28 2.392 9.452 -3.223 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.219 11.025 -3.309 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.650 10.888 -2.481 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.374 9.026 -4.585 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.450 10.446 -3.899 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -0.266 10.290 -5.662 1.00 0.00 H new ATOM 534 N LEU A 29 2.951 13.410 -3.337 1.00 0.00 N ATOM 535 CA LEU A 29 4.196 14.099 -3.012 1.00 0.00 C ATOM 536 C LEU A 29 5.117 13.200 -2.194 1.00 0.00 C ATOM 537 O LEU A 29 6.270 12.979 -2.562 1.00 0.00 O ATOM 538 CB LEU A 29 3.903 15.386 -2.240 1.00 0.00 C ATOM 539 CG LEU A 29 2.735 16.227 -2.756 1.00 0.00 C ATOM 540 CD1 LEU A 29 2.541 17.461 -1.888 1.00 0.00 C ATOM 541 CD2 LEU A 29 2.963 16.624 -4.207 1.00 0.00 C ATOM 0 H LEU A 29 2.350 13.224 -2.534 1.00 0.00 H new ATOM 0 HA LEU A 29 4.699 14.350 -3.946 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.705 15.125 -1.200 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.801 16.004 -2.249 1.00 0.00 H new ATOM 0 HG LEU A 29 1.828 15.625 -2.703 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.705 18.047 -2.271 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.331 17.155 -0.863 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.448 18.066 -1.908 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.122 17.222 -4.557 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.880 17.208 -4.285 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.051 15.727 -4.820 1.00 0.00 H new ATOM 553 N GLU A 30 4.600 12.684 -1.084 1.00 0.00 N ATOM 554 CA GLU A 30 5.377 11.808 -0.215 1.00 0.00 C ATOM 555 C GLU A 30 4.759 10.414 -0.155 1.00 0.00 C ATOM 556 O GLU A 30 3.540 10.266 -0.066 1.00 0.00 O ATOM 557 CB GLU A 30 5.466 12.399 1.194 1.00 0.00 C ATOM 558 CG GLU A 30 6.506 13.498 1.328 1.00 0.00 C ATOM 559 CD GLU A 30 6.813 13.837 2.773 1.00 0.00 C ATOM 560 OE1 GLU A 30 7.567 13.074 3.413 1.00 0.00 O ATOM 561 OE2 GLU A 30 6.301 14.864 3.265 1.00 0.00 O ATOM 0 H GLU A 30 3.647 12.857 -0.765 1.00 0.00 H new ATOM 0 HA GLU A 30 6.381 11.724 -0.630 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.491 12.797 1.474 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.699 11.601 1.899 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.424 13.187 0.829 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.152 14.393 0.816 1.00 0.00 H new ATOM 568 N CYS A 31 5.610 9.394 -0.206 1.00 0.00 N ATOM 569 CA CYS A 31 5.149 8.011 -0.159 1.00 0.00 C ATOM 570 C CYS A 31 6.144 7.131 0.591 1.00 0.00 C ATOM 571 O CYS A 31 7.225 6.830 0.085 1.00 0.00 O ATOM 572 CB CYS A 31 4.940 7.473 -1.576 1.00 0.00 C ATOM 573 SG CYS A 31 6.389 7.630 -2.646 1.00 0.00 S ATOM 0 H CYS A 31 6.622 9.499 -0.280 1.00 0.00 H new ATOM 0 HA CYS A 31 4.199 7.989 0.374 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.658 6.422 -1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.104 8.002 -2.034 1.00 0.00 H new ATOM 0 HG CYS A 31 7.467 7.419 -1.951 1.00 0.00 H new ATOM 579 N ASP A 32 5.771 6.724 1.799 1.00 0.00 N ATOM 580 CA ASP A 32 6.631 5.879 2.620 1.00 0.00 C ATOM 581 C ASP A 32 5.893 4.620 3.063 1.00 0.00 C ATOM 582 O ASP A 32 4.662 4.575 3.053 1.00 0.00 O ATOM 583 CB ASP A 32 7.125 6.653 3.843 1.00 0.00 C ATOM 584 CG ASP A 32 8.467 6.154 4.340 1.00 0.00 C ATOM 585 OD1 ASP A 32 9.149 5.432 3.584 1.00 0.00 O ATOM 586 OD2 ASP A 32 8.836 6.485 5.487 1.00 0.00 O ATOM 0 H ASP A 32 4.879 6.965 2.232 1.00 0.00 H new ATOM 0 HA ASP A 32 7.489 5.582 2.017 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.204 7.711 3.592 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.390 6.569 4.644 1.00 0.00 H new ATOM 591 N ILE A 33 6.652 3.600 3.449 1.00 0.00 N ATOM 592 CA ILE A 33 6.069 2.341 3.896 1.00 0.00 C ATOM 593 C ILE A 33 6.910 1.706 4.998 1.00 0.00 C ATOM 594 O ILE A 33 7.977 1.150 4.736 1.00 0.00 O ATOM 595 CB ILE A 33 5.929 1.341 2.732 1.00 0.00 C ATOM 596 CG1 ILE A 33 5.045 1.929 1.630 1.00 0.00 C ATOM 597 CG2 ILE A 33 5.357 0.023 3.232 1.00 0.00 C ATOM 598 CD1 ILE A 33 4.909 1.030 0.421 1.00 0.00 C ATOM 0 H ILE A 33 7.672 3.621 3.461 1.00 0.00 H new ATOM 0 HA ILE A 33 5.078 2.573 4.287 1.00 0.00 H new ATOM 0 HB ILE A 33 6.918 1.150 2.315 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.054 2.128 2.038 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.459 2.887 1.316 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.264 -0.673 2.398 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.022 -0.400 3.985 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.375 0.196 3.671 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.269 1.510 -0.319 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.893 0.851 -0.012 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.466 0.080 0.722 1.00 0.00 H new ATOM 610 N ILE A 34 6.422 1.791 6.231 1.00 0.00 N ATOM 611 CA ILE A 34 7.127 1.223 7.372 1.00 0.00 C ATOM 612 C ILE A 34 6.149 0.664 8.400 1.00 0.00 C ATOM 613 O ILE A 34 4.958 0.977 8.375 1.00 0.00 O ATOM 614 CB ILE A 34 8.030 2.268 8.054 1.00 0.00 C ATOM 615 CG1 ILE A 34 8.717 3.143 7.004 1.00 0.00 C ATOM 616 CG2 ILE A 34 9.061 1.582 8.937 1.00 0.00 C ATOM 617 CD1 ILE A 34 9.255 4.443 7.559 1.00 0.00 C ATOM 0 H ILE A 34 5.541 2.248 6.465 1.00 0.00 H new ATOM 0 HA ILE A 34 7.748 0.414 6.988 1.00 0.00 H new ATOM 0 HB ILE A 34 7.410 2.907 8.683 1.00 0.00 H new ATOM 0 HG12 ILE A 34 9.537 2.582 6.555 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.008 3.364 6.206 1.00 0.00 H new ATOM 0 HG21 ILE A 34 9.691 2.334 9.412 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.552 0.998 9.704 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.679 0.922 8.329 1.00 0.00 H new ATOM 0 HD11 ILE A 34 9.729 5.012 6.759 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.436 5.025 7.982 1.00 0.00 H new ATOM 0 HD13 ILE A 34 9.989 4.231 8.337 1.00 0.00 H new ATOM 629 N LYS A 35 6.659 -0.163 9.306 1.00 0.00 N ATOM 630 CA LYS A 35 5.833 -0.764 10.346 1.00 0.00 C ATOM 631 C LYS A 35 4.464 -1.154 9.796 1.00 0.00 C ATOM 632 O LYS A 35 3.432 -0.753 10.333 1.00 0.00 O ATOM 633 CB LYS A 35 5.666 0.207 11.518 1.00 0.00 C ATOM 634 CG LYS A 35 6.870 0.259 12.441 1.00 0.00 C ATOM 635 CD LYS A 35 6.936 1.575 13.198 1.00 0.00 C ATOM 636 CE LYS A 35 8.161 1.639 14.098 1.00 0.00 C ATOM 637 NZ LYS A 35 8.377 3.008 14.643 1.00 0.00 N ATOM 0 H LYS A 35 7.642 -0.433 9.341 1.00 0.00 H new ATOM 0 HA LYS A 35 6.334 -1.666 10.698 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.475 1.206 11.127 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.788 -0.082 12.096 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.822 -0.568 13.150 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.782 0.127 11.859 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.960 2.403 12.489 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.035 1.696 13.799 1.00 0.00 H new ATOM 0 HE2 LYS A 35 8.044 0.934 14.921 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.042 1.329 13.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.221 3.010 15.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.514 3.676 13.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.547 3.294 15.201 1.00 0.00 H new ATOM 651 N ASN A 36 4.464 -1.939 8.724 1.00 0.00 N ATOM 652 CA ASN A 36 3.223 -2.384 8.102 1.00 0.00 C ATOM 653 C ASN A 36 2.260 -1.216 7.914 1.00 0.00 C ATOM 654 O ASN A 36 1.054 -1.352 8.121 1.00 0.00 O ATOM 655 CB ASN A 36 2.563 -3.471 8.953 1.00 0.00 C ATOM 656 CG ASN A 36 3.577 -4.312 9.705 1.00 0.00 C ATOM 657 OD1 ASN A 36 4.598 -4.717 9.149 1.00 0.00 O ATOM 658 ND2 ASN A 36 3.298 -4.578 10.976 1.00 0.00 N ATOM 0 H ASN A 36 5.310 -2.280 8.268 1.00 0.00 H new ATOM 0 HA ASN A 36 3.464 -2.795 7.122 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.881 -3.007 9.665 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.964 -4.117 8.311 1.00 0.00 H new ATOM 0 HD21 ASN A 36 3.942 -5.139 11.533 1.00 0.00 H new ATOM 0 HD22 ASN A 36 2.439 -4.221 11.395 1.00 0.00 H new ATOM 665 N TYR A 37 2.800 -0.069 7.519 1.00 0.00 N ATOM 666 CA TYR A 37 1.990 1.124 7.303 1.00 0.00 C ATOM 667 C TYR A 37 2.612 2.020 6.236 1.00 0.00 C ATOM 668 O TYR A 37 3.826 2.016 6.036 1.00 0.00 O ATOM 669 CB TYR A 37 1.834 1.903 8.611 1.00 0.00 C ATOM 670 CG TYR A 37 3.002 2.814 8.916 1.00 0.00 C ATOM 671 CD1 TYR A 37 3.276 3.916 8.116 1.00 0.00 C ATOM 672 CD2 TYR A 37 3.832 2.571 10.004 1.00 0.00 C ATOM 673 CE1 TYR A 37 4.342 4.751 8.391 1.00 0.00 C ATOM 674 CE2 TYR A 37 4.899 3.401 10.287 1.00 0.00 C ATOM 675 CZ TYR A 37 5.150 4.489 9.478 1.00 0.00 C ATOM 676 OH TYR A 37 6.214 5.317 9.756 1.00 0.00 O ATOM 0 H TYR A 37 3.796 0.060 7.342 1.00 0.00 H new ATOM 0 HA TYR A 37 1.007 0.807 6.956 1.00 0.00 H new ATOM 0 HB2 TYR A 37 0.922 2.499 8.563 1.00 0.00 H new ATOM 0 HB3 TYR A 37 1.711 1.197 9.432 1.00 0.00 H new ATOM 0 HD1 TYR A 37 2.645 4.124 7.264 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.639 1.719 10.639 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.541 5.604 7.759 1.00 0.00 H new ATOM 0 HE2 TYR A 37 5.533 3.199 11.137 1.00 0.00 H new ATOM 0 HH TYR A 37 6.680 4.993 10.555 1.00 0.00 H new ATOM 686 N GLY A 38 1.769 2.788 5.553 1.00 0.00 N ATOM 687 CA GLY A 38 2.252 3.679 4.514 1.00 0.00 C ATOM 688 C GLY A 38 1.627 5.057 4.595 1.00 0.00 C ATOM 689 O GLY A 38 0.465 5.198 4.980 1.00 0.00 O ATOM 0 H GLY A 38 0.760 2.809 5.701 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.335 3.770 4.592 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.038 3.243 3.538 1.00 0.00 H new ATOM 693 N PHE A 39 2.398 6.078 4.234 1.00 0.00 N ATOM 694 CA PHE A 39 1.913 7.452 4.271 1.00 0.00 C ATOM 695 C PHE A 39 1.927 8.071 2.876 1.00 0.00 C ATOM 696 O PHE A 39 2.898 7.932 2.132 1.00 0.00 O ATOM 697 CB PHE A 39 2.768 8.292 5.221 1.00 0.00 C ATOM 698 CG PHE A 39 2.599 7.921 6.667 1.00 0.00 C ATOM 699 CD1 PHE A 39 1.338 7.694 7.194 1.00 0.00 C ATOM 700 CD2 PHE A 39 3.701 7.798 7.498 1.00 0.00 C ATOM 701 CE1 PHE A 39 1.179 7.352 8.524 1.00 0.00 C ATOM 702 CE2 PHE A 39 3.548 7.455 8.828 1.00 0.00 C ATOM 703 CZ PHE A 39 2.285 7.233 9.342 1.00 0.00 C ATOM 0 H PHE A 39 3.361 5.979 3.913 1.00 0.00 H new ATOM 0 HA PHE A 39 0.885 7.438 4.634 1.00 0.00 H new ATOM 0 HB2 PHE A 39 3.817 8.182 4.946 1.00 0.00 H new ATOM 0 HB3 PHE A 39 2.513 9.344 5.092 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.469 7.785 6.559 1.00 0.00 H new ATOM 0 HD2 PHE A 39 4.691 7.972 7.102 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.191 7.178 8.923 1.00 0.00 H new ATOM 0 HE2 PHE A 39 4.415 7.361 9.465 1.00 0.00 H new ATOM 0 HZ PHE A 39 2.163 6.967 10.382 1.00 0.00 H new ATOM 713 N VAL A 40 0.841 8.754 2.527 1.00 0.00 N ATOM 714 CA VAL A 40 0.727 9.395 1.222 1.00 0.00 C ATOM 715 C VAL A 40 0.263 10.840 1.359 1.00 0.00 C ATOM 716 O VAL A 40 -0.867 11.105 1.770 1.00 0.00 O ATOM 717 CB VAL A 40 -0.254 8.636 0.308 1.00 0.00 C ATOM 718 CG1 VAL A 40 -0.513 9.423 -0.967 1.00 0.00 C ATOM 719 CG2 VAL A 40 0.281 7.248 -0.011 1.00 0.00 C ATOM 0 H VAL A 40 0.028 8.878 3.130 1.00 0.00 H new ATOM 0 HA VAL A 40 1.719 9.376 0.772 1.00 0.00 H new ATOM 0 HB VAL A 40 -1.201 8.523 0.835 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.208 8.871 -1.600 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.943 10.393 -0.715 1.00 0.00 H new ATOM 0 HG13 VAL A 40 0.426 9.570 -1.501 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.424 6.726 -0.657 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.242 7.336 -0.518 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.410 6.686 0.914 1.00 0.00 H new ATOM 729 N HIS A 41 1.142 11.774 1.010 1.00 0.00 N ATOM 730 CA HIS A 41 0.823 13.195 1.092 1.00 0.00 C ATOM 731 C HIS A 41 0.259 13.702 -0.232 1.00 0.00 C ATOM 732 O HIS A 41 1.002 14.167 -1.096 1.00 0.00 O ATOM 733 CB HIS A 41 2.067 13.998 1.471 1.00 0.00 C ATOM 734 CG HIS A 41 2.655 13.604 2.791 1.00 0.00 C ATOM 735 ND1 HIS A 41 3.362 14.477 3.591 1.00 0.00 N ATOM 736 CD2 HIS A 41 2.637 12.422 3.451 1.00 0.00 C ATOM 737 CE1 HIS A 41 3.755 13.849 4.685 1.00 0.00 C ATOM 738 NE2 HIS A 41 3.327 12.600 4.625 1.00 0.00 N ATOM 0 H HIS A 41 2.081 11.572 0.667 1.00 0.00 H new ATOM 0 HA HIS A 41 0.065 13.328 1.864 1.00 0.00 H new ATOM 0 HB2 HIS A 41 2.821 13.872 0.694 1.00 0.00 H new ATOM 0 HB3 HIS A 41 1.811 15.057 1.498 1.00 0.00 H new ATOM 0 HD1 HIS A 41 3.552 15.455 3.372 1.00 0.00 H new ATOM 0 HD2 HIS A 41 2.167 11.509 3.116 1.00 0.00 H new ATOM 0 HE1 HIS A 41 4.328 14.282 5.491 1.00 0.00 H new ATOM 746 N ILE A 42 -1.058 13.609 -0.383 1.00 0.00 N ATOM 747 CA ILE A 42 -1.720 14.059 -1.601 1.00 0.00 C ATOM 748 C ILE A 42 -1.620 15.573 -1.754 1.00 0.00 C ATOM 749 O ILE A 42 -1.309 16.283 -0.799 1.00 0.00 O ATOM 750 CB ILE A 42 -3.204 13.649 -1.619 1.00 0.00 C ATOM 751 CG1 ILE A 42 -3.780 13.799 -3.029 1.00 0.00 C ATOM 752 CG2 ILE A 42 -3.997 14.485 -0.625 1.00 0.00 C ATOM 753 CD1 ILE A 42 -5.041 12.994 -3.255 1.00 0.00 C ATOM 0 H ILE A 42 -1.687 13.226 0.323 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.208 13.578 -2.435 1.00 0.00 H new ATOM 0 HB ILE A 42 -3.280 12.602 -1.325 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -3.992 14.852 -3.216 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -3.027 13.492 -3.755 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -5.044 14.183 -0.650 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -3.599 14.332 0.378 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.917 15.539 -0.891 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.393 13.148 -4.275 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -4.830 11.936 -3.100 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -5.810 13.317 -2.553 1.00 0.00 H new ATOM 765 N GLU A 43 -1.889 16.059 -2.962 1.00 0.00 N ATOM 766 CA GLU A 43 -1.830 17.490 -3.239 1.00 0.00 C ATOM 767 C GLU A 43 -2.891 18.243 -2.440 1.00 0.00 C ATOM 768 O GLU A 43 -2.579 18.927 -1.465 1.00 0.00 O ATOM 769 CB GLU A 43 -2.022 17.751 -4.734 1.00 0.00 C ATOM 770 CG GLU A 43 -2.324 19.203 -5.065 1.00 0.00 C ATOM 771 CD GLU A 43 -1.094 20.087 -4.987 1.00 0.00 C ATOM 772 OE1 GLU A 43 -0.076 19.637 -4.418 1.00 0.00 O ATOM 773 OE2 GLU A 43 -1.149 21.226 -5.493 1.00 0.00 O ATOM 0 H GLU A 43 -2.149 15.484 -3.763 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.847 17.852 -2.937 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.121 17.446 -5.266 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.836 17.126 -5.102 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.747 19.263 -6.068 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.081 19.579 -4.377 1.00 0.00 H new ATOM 780 N ASP A 44 -4.144 18.111 -2.861 1.00 0.00 N ATOM 781 CA ASP A 44 -5.251 18.778 -2.186 1.00 0.00 C ATOM 782 C ASP A 44 -6.084 17.778 -1.390 1.00 0.00 C ATOM 783 O ASP A 44 -6.183 16.606 -1.756 1.00 0.00 O ATOM 784 CB ASP A 44 -6.135 19.502 -3.203 1.00 0.00 C ATOM 785 CG ASP A 44 -6.489 18.626 -4.389 1.00 0.00 C ATOM 786 OD1 ASP A 44 -5.560 18.084 -5.023 1.00 0.00 O ATOM 787 OD2 ASP A 44 -7.694 18.485 -4.684 1.00 0.00 O ATOM 0 H ASP A 44 -4.418 17.548 -3.666 1.00 0.00 H new ATOM 0 HA ASP A 44 -4.834 19.509 -1.493 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -7.051 19.833 -2.713 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -5.621 20.396 -3.556 1.00 0.00 H new ATOM 792 N LYS A 45 -6.681 18.247 -0.300 1.00 0.00 N ATOM 793 CA LYS A 45 -7.506 17.395 0.548 1.00 0.00 C ATOM 794 C LYS A 45 -8.634 16.756 -0.255 1.00 0.00 C ATOM 795 O LYS A 45 -8.762 15.532 -0.302 1.00 0.00 O ATOM 796 CB LYS A 45 -8.087 18.206 1.709 1.00 0.00 C ATOM 797 CG LYS A 45 -9.043 17.414 2.585 1.00 0.00 C ATOM 798 CD LYS A 45 -9.498 18.224 3.787 1.00 0.00 C ATOM 799 CE LYS A 45 -10.606 17.514 4.551 1.00 0.00 C ATOM 800 NZ LYS A 45 -11.019 18.275 5.763 1.00 0.00 N ATOM 0 H LYS A 45 -6.609 19.214 0.017 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.874 16.601 0.947 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -7.269 18.581 2.324 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.609 19.075 1.309 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.911 17.113 1.998 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.555 16.500 2.924 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -8.651 18.399 4.451 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -9.851 19.201 3.456 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -11.467 17.376 3.897 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -10.266 16.521 4.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -11.775 17.759 6.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -10.203 18.385 6.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -11.367 19.214 5.482 1.00 0.00 H new ATOM 814 N THR A 46 -9.450 17.593 -0.889 1.00 0.00 N ATOM 815 CA THR A 46 -10.567 17.110 -1.691 1.00 0.00 C ATOM 816 C THR A 46 -10.158 15.912 -2.540 1.00 0.00 C ATOM 817 O THR A 46 -10.978 15.048 -2.848 1.00 0.00 O ATOM 818 CB THR A 46 -11.116 18.215 -2.613 1.00 0.00 C ATOM 819 OG1 THR A 46 -11.484 19.362 -1.839 1.00 0.00 O ATOM 820 CG2 THR A 46 -12.321 17.717 -3.397 1.00 0.00 C ATOM 0 H THR A 46 -9.358 18.608 -0.862 1.00 0.00 H new ATOM 0 HA THR A 46 -11.348 16.807 -0.994 1.00 0.00 H new ATOM 0 HB THR A 46 -10.332 18.491 -3.319 1.00 0.00 H new ATOM 0 HG1 THR A 46 -11.830 20.060 -2.433 1.00 0.00 H new ATOM 0 HG21 THR A 46 -12.691 18.515 -4.041 1.00 0.00 H new ATOM 0 HG22 THR A 46 -12.030 16.863 -4.008 1.00 0.00 H new ATOM 0 HG23 THR A 46 -13.107 17.416 -2.704 1.00 0.00 H new ATOM 828 N ALA A 47 -8.883 15.866 -2.915 1.00 0.00 N ATOM 829 CA ALA A 47 -8.364 14.772 -3.726 1.00 0.00 C ATOM 830 C ALA A 47 -8.308 13.475 -2.926 1.00 0.00 C ATOM 831 O ALA A 47 -8.642 12.406 -3.436 1.00 0.00 O ATOM 832 CB ALA A 47 -6.985 15.123 -4.264 1.00 0.00 C ATOM 0 H ALA A 47 -8.191 16.574 -2.670 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.042 14.621 -4.566 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.609 14.297 -4.868 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.052 16.021 -4.878 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.305 15.303 -3.432 1.00 0.00 H new ATOM 838 N ALA A 48 -7.883 13.577 -1.671 1.00 0.00 N ATOM 839 CA ALA A 48 -7.785 12.411 -0.801 1.00 0.00 C ATOM 840 C ALA A 48 -9.128 11.700 -0.682 1.00 0.00 C ATOM 841 O ALA A 48 -9.240 10.512 -0.981 1.00 0.00 O ATOM 842 CB ALA A 48 -7.278 12.820 0.574 1.00 0.00 C ATOM 0 H ALA A 48 -7.601 14.455 -1.234 1.00 0.00 H new ATOM 0 HA ALA A 48 -7.074 11.715 -1.246 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -7.210 11.940 1.213 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.293 13.276 0.478 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -7.968 13.538 1.018 1.00 0.00 H new ATOM 848 N GLU A 49 -10.145 12.435 -0.243 1.00 0.00 N ATOM 849 CA GLU A 49 -11.481 11.873 -0.083 1.00 0.00 C ATOM 850 C GLU A 49 -11.866 11.033 -1.298 1.00 0.00 C ATOM 851 O GLU A 49 -12.414 9.939 -1.161 1.00 0.00 O ATOM 852 CB GLU A 49 -12.506 12.989 0.126 1.00 0.00 C ATOM 853 CG GLU A 49 -12.447 13.619 1.507 1.00 0.00 C ATOM 854 CD GLU A 49 -13.366 14.817 1.642 1.00 0.00 C ATOM 855 OE1 GLU A 49 -14.599 14.622 1.659 1.00 0.00 O ATOM 856 OE2 GLU A 49 -12.851 15.952 1.730 1.00 0.00 O ATOM 0 H GLU A 49 -10.069 13.421 0.008 1.00 0.00 H new ATOM 0 HA GLU A 49 -11.474 11.228 0.796 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -12.346 13.763 -0.624 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -13.506 12.588 -0.039 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -12.717 12.873 2.254 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -11.423 13.926 1.719 1.00 0.00 H new ATOM 863 N ASP A 50 -11.577 11.554 -2.485 1.00 0.00 N ATOM 864 CA ASP A 50 -11.893 10.853 -3.724 1.00 0.00 C ATOM 865 C ASP A 50 -11.244 9.473 -3.749 1.00 0.00 C ATOM 866 O ASP A 50 -11.881 8.483 -4.109 1.00 0.00 O ATOM 867 CB ASP A 50 -11.427 11.671 -4.930 1.00 0.00 C ATOM 868 CG ASP A 50 -12.492 12.629 -5.426 1.00 0.00 C ATOM 869 OD1 ASP A 50 -12.883 13.531 -4.656 1.00 0.00 O ATOM 870 OD2 ASP A 50 -12.935 12.477 -6.584 1.00 0.00 O ATOM 0 H ASP A 50 -11.125 12.459 -2.616 1.00 0.00 H new ATOM 0 HA ASP A 50 -12.974 10.727 -3.775 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -10.533 12.234 -4.660 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -11.146 10.995 -5.737 1.00 0.00 H new ATOM 875 N ALA A 51 -9.973 9.415 -3.364 1.00 0.00 N ATOM 876 CA ALA A 51 -9.239 8.157 -3.341 1.00 0.00 C ATOM 877 C ALA A 51 -9.666 7.293 -2.159 1.00 0.00 C ATOM 878 O ALA A 51 -10.184 6.190 -2.340 1.00 0.00 O ATOM 879 CB ALA A 51 -7.741 8.421 -3.290 1.00 0.00 C ATOM 0 H ALA A 51 -9.431 10.225 -3.064 1.00 0.00 H new ATOM 0 HA ALA A 51 -9.471 7.613 -4.257 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -7.205 7.472 -3.273 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -7.442 8.991 -4.169 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -7.502 8.989 -2.391 1.00 0.00 H new ATOM 885 N ILE A 52 -9.447 7.801 -0.951 1.00 0.00 N ATOM 886 CA ILE A 52 -9.810 7.075 0.259 1.00 0.00 C ATOM 887 C ILE A 52 -11.076 6.252 0.048 1.00 0.00 C ATOM 888 O ILE A 52 -11.069 5.031 0.204 1.00 0.00 O ATOM 889 CB ILE A 52 -10.026 8.032 1.446 1.00 0.00 C ATOM 890 CG1 ILE A 52 -8.710 8.715 1.825 1.00 0.00 C ATOM 891 CG2 ILE A 52 -10.601 7.279 2.637 1.00 0.00 C ATOM 892 CD1 ILE A 52 -8.865 9.776 2.892 1.00 0.00 C ATOM 0 H ILE A 52 -9.020 8.712 -0.784 1.00 0.00 H new ATOM 0 HA ILE A 52 -8.979 6.407 0.487 1.00 0.00 H new ATOM 0 HB ILE A 52 -10.740 8.800 1.148 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -8.006 7.960 2.174 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -8.275 9.168 0.934 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -10.748 7.969 3.468 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -11.558 6.836 2.360 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -9.910 6.491 2.938 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -7.893 10.217 3.110 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -9.544 10.552 2.538 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -9.270 9.325 3.798 1.00 0.00 H new ATOM 904 N ARG A 53 -12.163 6.929 -0.310 1.00 0.00 N ATOM 905 CA ARG A 53 -13.437 6.260 -0.544 1.00 0.00 C ATOM 906 C ARG A 53 -13.228 4.921 -1.245 1.00 0.00 C ATOM 907 O ARG A 53 -13.714 3.888 -0.787 1.00 0.00 O ATOM 908 CB ARG A 53 -14.356 7.149 -1.384 1.00 0.00 C ATOM 909 CG ARG A 53 -15.791 6.652 -1.448 1.00 0.00 C ATOM 910 CD ARG A 53 -16.673 7.596 -2.251 1.00 0.00 C ATOM 911 NE ARG A 53 -18.093 7.370 -1.995 1.00 0.00 N ATOM 912 CZ ARG A 53 -19.033 8.281 -2.217 1.00 0.00 C ATOM 913 NH1 ARG A 53 -18.707 9.472 -2.699 1.00 0.00 N ATOM 914 NH2 ARG A 53 -20.304 8.000 -1.959 1.00 0.00 N ATOM 0 H ARG A 53 -12.186 7.940 -0.444 1.00 0.00 H new ATOM 0 HA ARG A 53 -13.905 6.075 0.423 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -14.348 8.158 -0.972 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -13.958 7.215 -2.396 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -15.814 5.660 -1.899 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -16.188 6.553 -0.438 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -16.420 8.627 -2.004 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -16.471 7.464 -3.314 1.00 0.00 H new ATOM 0 HE ARG A 53 -18.378 6.463 -1.626 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -17.731 9.691 -2.901 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -19.432 10.169 -2.868 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -20.559 7.084 -1.590 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -21.026 8.700 -2.130 1.00 0.00 H new ATOM 928 N ASN A 54 -12.501 4.948 -2.358 1.00 0.00 N ATOM 929 CA ASN A 54 -12.229 3.736 -3.122 1.00 0.00 C ATOM 930 C ASN A 54 -11.099 2.933 -2.484 1.00 0.00 C ATOM 931 O ASN A 54 -11.324 1.855 -1.932 1.00 0.00 O ATOM 932 CB ASN A 54 -11.865 4.090 -4.566 1.00 0.00 C ATOM 933 CG ASN A 54 -13.020 4.728 -5.313 1.00 0.00 C ATOM 934 OD1 ASN A 54 -13.839 4.038 -5.920 1.00 0.00 O ATOM 935 ND2 ASN A 54 -13.092 6.054 -5.271 1.00 0.00 N ATOM 0 H ASN A 54 -12.090 5.795 -2.750 1.00 0.00 H new ATOM 0 HA ASN A 54 -13.132 3.125 -3.120 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -11.014 4.772 -4.567 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -11.551 3.188 -5.090 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -13.848 6.539 -5.754 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -12.391 6.587 -4.756 1.00 0.00 H new ATOM 942 N LEU A 55 -9.885 3.465 -2.563 1.00 0.00 N ATOM 943 CA LEU A 55 -8.719 2.799 -1.992 1.00 0.00 C ATOM 944 C LEU A 55 -9.091 2.048 -0.718 1.00 0.00 C ATOM 945 O LEU A 55 -8.851 0.845 -0.601 1.00 0.00 O ATOM 946 CB LEU A 55 -7.619 3.819 -1.694 1.00 0.00 C ATOM 947 CG LEU A 55 -7.029 4.543 -2.904 1.00 0.00 C ATOM 948 CD1 LEU A 55 -5.716 5.216 -2.536 1.00 0.00 C ATOM 949 CD2 LEU A 55 -6.827 3.573 -4.060 1.00 0.00 C ATOM 0 H LEU A 55 -9.682 4.356 -3.017 1.00 0.00 H new ATOM 0 HA LEU A 55 -8.349 2.079 -2.722 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -8.020 4.566 -1.009 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.810 3.309 -1.171 1.00 0.00 H new ATOM 0 HG LEU A 55 -7.732 5.313 -3.220 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -5.311 5.726 -3.410 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -5.889 5.941 -1.741 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -5.005 4.464 -2.193 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.406 4.106 -4.913 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.144 2.780 -3.755 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -7.786 3.138 -4.341 1.00 0.00 H new ATOM 961 N HIS A 56 -9.680 2.764 0.235 1.00 0.00 N ATOM 962 CA HIS A 56 -10.087 2.164 1.500 1.00 0.00 C ATOM 963 C HIS A 56 -10.682 0.776 1.277 1.00 0.00 C ATOM 964 O HIS A 56 -11.655 0.618 0.540 1.00 0.00 O ATOM 965 CB HIS A 56 -11.104 3.059 2.209 1.00 0.00 C ATOM 966 CG HIS A 56 -11.318 2.700 3.647 1.00 0.00 C ATOM 967 ND1 HIS A 56 -10.283 2.518 4.539 1.00 0.00 N ATOM 968 CD2 HIS A 56 -12.458 2.492 4.348 1.00 0.00 C ATOM 969 CE1 HIS A 56 -10.776 2.211 5.726 1.00 0.00 C ATOM 970 NE2 HIS A 56 -12.093 2.190 5.637 1.00 0.00 N ATOM 0 H HIS A 56 -9.886 3.760 0.155 1.00 0.00 H new ATOM 0 HA HIS A 56 -9.202 2.064 2.128 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -10.769 4.095 2.148 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.057 3.000 1.683 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -13.466 2.552 3.965 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -10.200 2.011 6.617 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -12.735 1.983 6.402 1.00 0.00 H new ATOM 978 N HIS A 57 -10.089 -0.226 1.918 1.00 0.00 N ATOM 979 CA HIS A 57 -10.560 -1.601 1.790 1.00 0.00 C ATOM 980 C HIS A 57 -10.439 -2.083 0.347 1.00 0.00 C ATOM 981 O HIS A 57 -11.285 -2.835 -0.139 1.00 0.00 O ATOM 982 CB HIS A 57 -12.011 -1.711 2.257 1.00 0.00 C ATOM 983 CG HIS A 57 -12.159 -1.754 3.747 1.00 0.00 C ATOM 984 ND1 HIS A 57 -11.702 -0.916 4.707 1.00 0.00 N flip ATOM 985 CD2 HIS A 57 -12.844 -2.752 4.407 1.00 0.00 C flip ATOM 986 CE1 HIS A 57 -12.118 -1.416 5.916 1.00 0.00 C flip ATOM 987 NE2 HIS A 57 -12.805 -2.525 5.708 1.00 0.00 N flip ATOM 0 H HIS A 57 -9.282 -0.112 2.531 1.00 0.00 H new ATOM 0 HA HIS A 57 -9.935 -2.234 2.420 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -12.574 -0.863 1.868 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -12.454 -2.611 1.830 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -13.336 -3.589 3.934 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -11.916 -0.974 6.881 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -13.232 -3.107 6.429 1.00 0.00 H new ATOM 995 N TYR A 58 -9.385 -1.646 -0.332 1.00 0.00 N ATOM 996 CA TYR A 58 -9.156 -2.031 -1.719 1.00 0.00 C ATOM 997 C TYR A 58 -8.356 -3.327 -1.801 1.00 0.00 C ATOM 998 O TYR A 58 -7.262 -3.432 -1.245 1.00 0.00 O ATOM 999 CB TYR A 58 -8.420 -0.916 -2.465 1.00 0.00 C ATOM 1000 CG TYR A 58 -7.883 -1.341 -3.813 1.00 0.00 C ATOM 1001 CD1 TYR A 58 -6.710 -2.079 -3.915 1.00 0.00 C ATOM 1002 CD2 TYR A 58 -8.550 -1.006 -4.985 1.00 0.00 C ATOM 1003 CE1 TYR A 58 -6.216 -2.469 -5.145 1.00 0.00 C ATOM 1004 CE2 TYR A 58 -8.064 -1.393 -6.219 1.00 0.00 C ATOM 1005 CZ TYR A 58 -6.897 -2.123 -6.294 1.00 0.00 C ATOM 1006 OH TYR A 58 -6.409 -2.511 -7.521 1.00 0.00 O ATOM 0 H TYR A 58 -8.675 -1.025 0.056 1.00 0.00 H new ATOM 0 HA TYR A 58 -10.126 -2.195 -2.188 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -9.098 -0.074 -2.603 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -7.593 -0.563 -1.849 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -6.175 -2.352 -3.017 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -9.464 -0.433 -4.930 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -5.302 -3.041 -5.207 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -8.596 -1.125 -7.120 1.00 0.00 H new ATOM 0 HH TYR A 58 -7.006 -2.188 -8.228 1.00 0.00 H new ATOM 1016 N LYS A 59 -8.909 -4.313 -2.498 1.00 0.00 N ATOM 1017 CA LYS A 59 -8.249 -5.604 -2.655 1.00 0.00 C ATOM 1018 C LYS A 59 -6.907 -5.445 -3.363 1.00 0.00 C ATOM 1019 O LYS A 59 -6.855 -5.145 -4.557 1.00 0.00 O ATOM 1020 CB LYS A 59 -9.143 -6.565 -3.443 1.00 0.00 C ATOM 1021 CG LYS A 59 -8.848 -8.030 -3.171 1.00 0.00 C ATOM 1022 CD LYS A 59 -9.904 -8.934 -3.784 1.00 0.00 C ATOM 1023 CE LYS A 59 -9.779 -10.362 -3.275 1.00 0.00 C ATOM 1024 NZ LYS A 59 -10.977 -11.178 -3.614 1.00 0.00 N ATOM 0 H LYS A 59 -9.814 -4.243 -2.964 1.00 0.00 H new ATOM 0 HA LYS A 59 -8.070 -6.016 -1.662 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -10.186 -6.361 -3.199 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -9.021 -6.370 -4.509 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -7.869 -8.286 -3.576 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -8.803 -8.199 -2.095 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -10.896 -8.548 -3.549 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -9.807 -8.924 -4.870 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -8.891 -10.825 -3.705 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -9.641 -10.351 -2.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -10.853 -12.144 -3.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -11.821 -10.751 -3.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -11.095 -11.210 -4.647 1.00 0.00 H new ATOM 1038 N LEU A 60 -5.824 -5.650 -2.621 1.00 0.00 N ATOM 1039 CA LEU A 60 -4.481 -5.531 -3.179 1.00 0.00 C ATOM 1040 C LEU A 60 -3.643 -6.761 -2.846 1.00 0.00 C ATOM 1041 O LEU A 60 -3.036 -6.841 -1.778 1.00 0.00 O ATOM 1042 CB LEU A 60 -3.795 -4.273 -2.645 1.00 0.00 C ATOM 1043 CG LEU A 60 -2.402 -3.980 -3.202 1.00 0.00 C ATOM 1044 CD1 LEU A 60 -2.493 -3.495 -4.640 1.00 0.00 C ATOM 1045 CD2 LEU A 60 -1.686 -2.953 -2.336 1.00 0.00 C ATOM 0 H LEU A 60 -5.849 -5.899 -1.632 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.570 -5.456 -4.263 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.436 -3.417 -2.856 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.721 -4.357 -1.561 1.00 0.00 H new ATOM 0 HG LEU A 60 -1.825 -4.904 -3.187 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.492 -3.292 -5.019 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.965 -4.263 -5.254 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.088 -2.583 -4.679 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -0.696 -2.757 -2.748 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -2.262 -2.027 -2.318 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -1.587 -3.338 -1.321 1.00 0.00 H new ATOM 1057 N HIS A 61 -3.613 -7.718 -3.769 1.00 0.00 N ATOM 1058 CA HIS A 61 -2.846 -8.943 -3.575 1.00 0.00 C ATOM 1059 C HIS A 61 -3.487 -9.821 -2.505 1.00 0.00 C ATOM 1060 O HIS A 61 -2.815 -10.288 -1.586 1.00 0.00 O ATOM 1061 CB HIS A 61 -1.405 -8.612 -3.183 1.00 0.00 C ATOM 1062 CG HIS A 61 -0.816 -7.482 -3.969 1.00 0.00 C ATOM 1063 ND1 HIS A 61 0.008 -6.476 -3.592 1.00 0.00 N flip ATOM 1064 CD2 HIS A 61 -1.057 -7.294 -5.314 1.00 0.00 C flip ATOM 1065 CE1 HIS A 61 0.248 -5.707 -4.705 1.00 0.00 C flip ATOM 1066 NE2 HIS A 61 -0.406 -6.222 -5.730 1.00 0.00 N flip ATOM 0 H HIS A 61 -4.111 -7.668 -4.658 1.00 0.00 H new ATOM 0 HA HIS A 61 -2.841 -9.492 -4.517 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -1.374 -8.361 -2.123 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -0.787 -9.500 -3.319 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -1.680 -7.924 -5.931 1.00 0.00 H new ATOM 0 HE1 HIS A 61 0.870 -4.825 -4.736 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -0.408 -5.855 -6.682 1.00 0.00 H new ATOM 1074 N GLY A 62 -4.792 -10.042 -2.631 1.00 0.00 N ATOM 1075 CA GLY A 62 -5.503 -10.862 -1.667 1.00 0.00 C ATOM 1076 C GLY A 62 -5.460 -10.282 -0.268 1.00 0.00 C ATOM 1077 O GLY A 62 -5.386 -11.018 0.716 1.00 0.00 O ATOM 0 H GLY A 62 -5.370 -9.668 -3.384 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -6.541 -10.968 -1.981 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -5.070 -11.862 -1.656 1.00 0.00 H new ATOM 1081 N VAL A 63 -5.505 -8.956 -0.177 1.00 0.00 N ATOM 1082 CA VAL A 63 -5.471 -8.276 1.112 1.00 0.00 C ATOM 1083 C VAL A 63 -6.528 -7.180 1.183 1.00 0.00 C ATOM 1084 O VAL A 63 -7.202 -6.889 0.197 1.00 0.00 O ATOM 1085 CB VAL A 63 -4.087 -7.659 1.384 1.00 0.00 C ATOM 1086 CG1 VAL A 63 -3.935 -6.340 0.642 1.00 0.00 C ATOM 1087 CG2 VAL A 63 -3.874 -7.467 2.878 1.00 0.00 C ATOM 0 H VAL A 63 -5.565 -8.332 -0.981 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.681 -9.028 1.873 1.00 0.00 H new ATOM 0 HB VAL A 63 -3.324 -8.345 1.016 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -2.951 -5.919 0.846 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -4.041 -6.511 -0.429 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -4.704 -5.644 0.976 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -2.891 -7.030 3.052 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -4.642 -6.802 3.272 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.937 -8.432 3.381 1.00 0.00 H new ATOM 1097 N ASN A 64 -6.665 -6.574 2.358 1.00 0.00 N ATOM 1098 CA ASN A 64 -7.641 -5.508 2.559 1.00 0.00 C ATOM 1099 C ASN A 64 -6.994 -4.297 3.225 1.00 0.00 C ATOM 1100 O ASN A 64 -7.100 -4.112 4.437 1.00 0.00 O ATOM 1101 CB ASN A 64 -8.808 -6.010 3.412 1.00 0.00 C ATOM 1102 CG ASN A 64 -9.604 -7.099 2.718 1.00 0.00 C ATOM 1103 OD1 ASN A 64 -9.367 -8.288 2.933 1.00 0.00 O ATOM 1104 ND2 ASN A 64 -10.553 -6.696 1.882 1.00 0.00 N ATOM 0 H ASN A 64 -6.113 -6.802 3.185 1.00 0.00 H new ATOM 0 HA ASN A 64 -8.018 -5.206 1.582 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -8.425 -6.391 4.359 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -9.468 -5.175 3.648 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -11.122 -7.383 1.387 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -10.714 -5.700 1.735 1.00 0.00 H new ATOM 1111 N ILE A 65 -6.324 -3.476 2.423 1.00 0.00 N ATOM 1112 CA ILE A 65 -5.662 -2.282 2.934 1.00 0.00 C ATOM 1113 C ILE A 65 -6.660 -1.343 3.602 1.00 0.00 C ATOM 1114 O ILE A 65 -7.863 -1.425 3.359 1.00 0.00 O ATOM 1115 CB ILE A 65 -4.929 -1.522 1.814 1.00 0.00 C ATOM 1116 CG1 ILE A 65 -5.937 -0.870 0.866 1.00 0.00 C ATOM 1117 CG2 ILE A 65 -4.007 -2.461 1.051 1.00 0.00 C ATOM 1118 CD1 ILE A 65 -5.330 0.187 -0.030 1.00 0.00 C ATOM 0 H ILE A 65 -6.225 -3.616 1.417 1.00 0.00 H new ATOM 0 HA ILE A 65 -4.933 -2.617 3.672 1.00 0.00 H new ATOM 0 HB ILE A 65 -4.322 -0.737 2.265 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -6.392 -1.642 0.246 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -6.737 -0.420 1.454 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -3.496 -1.908 0.263 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -3.270 -2.882 1.735 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -4.593 -3.266 0.608 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -6.103 0.605 -0.674 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -4.900 0.980 0.582 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -4.549 -0.261 -0.644 1.00 0.00 H new ATOM 1130 N ASN A 66 -6.152 -0.449 4.445 1.00 0.00 N ATOM 1131 CA ASN A 66 -6.999 0.507 5.147 1.00 0.00 C ATOM 1132 C ASN A 66 -6.462 1.927 4.990 1.00 0.00 C ATOM 1133 O ASN A 66 -5.349 2.232 5.419 1.00 0.00 O ATOM 1134 CB ASN A 66 -7.090 0.146 6.631 1.00 0.00 C ATOM 1135 CG ASN A 66 -7.724 -1.213 6.857 1.00 0.00 C ATOM 1136 OD1 ASN A 66 -6.995 -2.104 7.519 1.00 0.00 O flip ATOM 1137 ND2 ASN A 66 -8.856 -1.460 6.441 1.00 0.00 N flip ATOM 0 H ASN A 66 -5.158 -0.367 4.658 1.00 0.00 H new ATOM 0 HA ASN A 66 -7.995 0.463 4.707 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -6.091 0.155 7.066 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -7.671 0.906 7.152 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -9.381 -0.746 5.937 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -9.269 -2.379 6.600 1.00 0.00 H new ATOM 1144 N VAL A 67 -7.262 2.791 4.374 1.00 0.00 N ATOM 1145 CA VAL A 67 -6.869 4.179 4.162 1.00 0.00 C ATOM 1146 C VAL A 67 -7.673 5.120 5.051 1.00 0.00 C ATOM 1147 O VAL A 67 -8.901 5.052 5.092 1.00 0.00 O ATOM 1148 CB VAL A 67 -7.054 4.597 2.691 1.00 0.00 C ATOM 1149 CG1 VAL A 67 -6.383 5.936 2.427 1.00 0.00 C ATOM 1150 CG2 VAL A 67 -6.508 3.524 1.760 1.00 0.00 C ATOM 0 H VAL A 67 -8.186 2.554 4.013 1.00 0.00 H new ATOM 0 HA VAL A 67 -5.813 4.252 4.422 1.00 0.00 H new ATOM 0 HB VAL A 67 -8.120 4.708 2.494 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -6.525 6.214 1.383 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -6.826 6.698 3.069 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -5.317 5.857 2.640 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -6.647 3.836 0.725 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -5.446 3.379 1.956 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -7.040 2.588 1.932 1.00 0.00 H new ATOM 1160 N GLU A 68 -6.973 5.999 5.760 1.00 0.00 N ATOM 1161 CA GLU A 68 -7.623 6.955 6.649 1.00 0.00 C ATOM 1162 C GLU A 68 -6.863 8.278 6.676 1.00 0.00 C ATOM 1163 O GLU A 68 -5.635 8.302 6.607 1.00 0.00 O ATOM 1164 CB GLU A 68 -7.722 6.382 8.065 1.00 0.00 C ATOM 1165 CG GLU A 68 -8.345 7.340 9.067 1.00 0.00 C ATOM 1166 CD GLU A 68 -9.017 6.621 10.221 1.00 0.00 C ATOM 1167 OE1 GLU A 68 -10.074 5.995 9.994 1.00 0.00 O ATOM 1168 OE2 GLU A 68 -8.486 6.684 11.349 1.00 0.00 O ATOM 0 H GLU A 68 -5.956 6.069 5.736 1.00 0.00 H new ATOM 0 HA GLU A 68 -8.627 7.141 6.268 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -8.311 5.465 8.037 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -6.724 6.109 8.408 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -7.574 8.004 9.457 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -9.077 7.967 8.558 1.00 0.00 H new ATOM 1175 N ALA A 69 -7.604 9.377 6.775 1.00 0.00 N ATOM 1176 CA ALA A 69 -7.001 10.704 6.812 1.00 0.00 C ATOM 1177 C ALA A 69 -6.147 10.884 8.062 1.00 0.00 C ATOM 1178 O ALA A 69 -6.654 11.230 9.128 1.00 0.00 O ATOM 1179 CB ALA A 69 -8.080 11.775 6.749 1.00 0.00 C ATOM 0 H ALA A 69 -8.622 9.375 6.831 1.00 0.00 H new ATOM 0 HA ALA A 69 -6.352 10.806 5.943 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -7.616 12.761 6.777 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -8.646 11.667 5.824 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -8.752 11.665 7.600 1.00 0.00 H new